416 lines
12 KiB
C++
416 lines
12 KiB
C++
/**
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* @file FalloffFactory.cpp
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*/
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// Copyright 2001 California Institute of Technology
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#include "cantera/kinetics/FalloffFactory.h"
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#include "cantera/base/ctexceptions.h"
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#include "cantera/base/stringUtils.h"
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#include "cantera/base/global.h"
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namespace Cantera
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{
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FalloffFactory* FalloffFactory::s_factory = 0;
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mutex_t FalloffFactory::falloff_mutex;
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//! The 3-parameter Troe falloff parameterization.
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/*!
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* The falloff function defines the value of \f$ F \f$ in the following
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* rate expression
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*
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* \f[ k = k_{\infty} \left( \frac{P_r}{1 + P_r} \right) F \f]
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* where
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* \f[ P_r = \frac{k_0 [M]}{k_{\infty}} \f]
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*
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* This parameterization is defined by
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* \f[ F = F_{cent}^{1/(1 + f_1^2)} \f]
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* where
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* \f[ F_{cent} = (1 - A)\exp(-T/T_3) + A \exp(-T/T_1) \f]
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*
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* \f[ f_1 = (\log_{10} P_r + C) / \left(N - 0.14
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* (\log_{10} P_r + C)\right) \f]
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*
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* \f[ C = -0.4 - 0.67 \log_{10} F_{cent} \f]
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*
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* \f[ N = 0.75 - 1.27 \log_{10} F_{cent} \f]
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*
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* - If \f$ T_3 \f$ is zero, then the corresponding term is set to zero.
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* - If \f$ T_1 \f$ is zero, then the corresponding term is set to zero.
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*
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* @ingroup falloffGroup
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*/
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class Troe3 : public Falloff
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{
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public:
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//! Default constructor.
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Troe3() : m_a(0.0), m_rt3(0.0), m_rt1(0.0) {}
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/**
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* Initialize.
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* @param c Coefficient vector of length 3,
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* with entries \f$ (A, T_3, T_1) \f$
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*/
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virtual void init(const vector_fp& c) {
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m_a = c[0];
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if (c[1] == 0.0) {
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m_rt3 = 1000.;
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} else {
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m_rt3 = 1.0/c[1];
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}
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if (c[2] == 0.0) {
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m_rt1 = 1000.;
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} else {
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m_rt1 = 1.0/c[2];
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}
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}
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//! Update the temperature parameters in the representation
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/*!
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* The workspace has a length of one
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*
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* @param T Temperature (Kelvin)
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* @param work Vector of working space representing
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* the temperature dependent part of the
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* parameterization.
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*/
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virtual void updateTemp(doublereal T, doublereal* work) const {
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doublereal Fcent = (1.0 - m_a) * exp(- T * m_rt3)
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+ m_a * exp(- T * m_rt1);
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*work = log10(std::max(Fcent, SmallNumber));
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}
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virtual doublereal F(doublereal pr, const doublereal* work) const {
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doublereal lpr,f1,lgf, cc, nn;
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lpr = log10(std::max(pr,SmallNumber));
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cc = -0.4 - 0.67 * (*work);
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nn = 0.75 - 1.27 * (*work);
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f1 = (lpr + cc)/ (nn - 0.14 * (lpr + cc));
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lgf = (*work) / (1.0 + f1 * f1);
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return pow(10.0, lgf);
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}
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virtual size_t workSize() {
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return 1;
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}
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protected:
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//! parameter a in the 4-parameter Troe falloff function. This is
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//! unitless.
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doublereal m_a;
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//! parameter 1/T_3 in the 4-parameter Troe falloff function. This has
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//! units of Kelvin-1
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doublereal m_rt3;
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//! parameter 1/T_1 in the 4-parameter Troe falloff function. This has
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//! units of Kelvin-1.
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doublereal m_rt1;
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};
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//! The 4-parameter Troe falloff parameterization.
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/*!
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* The falloff function defines the value of \f$ F \f$ in the following
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* rate expression
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*
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* \f[ k = k_{\infty} \left( \frac{P_r}{1 + P_r} \right) F \f]
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* where
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* \f[ P_r = \frac{k_0 [M]}{k_{\infty}} \f]
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*
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* This parameterization is defined by
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*
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* \f[ F = F_{cent}^{1/(1 + f_1^2)} \f]
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* where
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* \f[ F_{cent} = (1 - A)\exp(-T/T_3) + A \exp(-T/T_1) + \exp(-T_2/T) \f]
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*
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* \f[ f_1 = (\log_{10} P_r + C) /
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* \left(N - 0.14 (\log_{10} P_r + C)\right) \f]
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*
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* \f[ C = -0.4 - 0.67 \log_{10} F_{cent} \f]
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*
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* \f[ N = 0.75 - 1.27 \log_{10} F_{cent} \f]
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*
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* - If \f$ T_3 \f$ is zero, then the corresponding term is set to zero.
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* - If \f$ T_1 \f$ is zero, then the corresponding term is set to zero.
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*
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* @ingroup falloffGroup
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*/
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class Troe4 : public Falloff
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{
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public:
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//! Constructor
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Troe4() : m_a(0.0), m_rt3(0.0), m_rt1(0.0),
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m_t2(0.0) {}
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//! Initialization of the object
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/*!
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* @param c Vector of four doubles: The doubles are the parameters,
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* a,, T_3, T_1, and T_2 of the Troe parameterization
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*/
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virtual void init(const vector_fp& c) {
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m_a = c[0];
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if (c[1] == 0.0) {
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m_rt3 = 1000.;
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} else {
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m_rt3 = 1.0/c[1];
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}
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if (c[2] == 0.0) {
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m_rt1 = 1000.;
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} else {
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m_rt1 = 1.0/c[2];
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}
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m_t2 = c[3];
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}
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//! Update the temperature parameters in the representation
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/*!
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* The workspace has a length of one
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*
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* @param T Temperature (Kelvin)
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* @param work Vector of working space representing
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* the temperature dependent part of the
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* parameterization.
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*/
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virtual void updateTemp(doublereal T, doublereal* work) const {
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doublereal Fcent = (1.0 - m_a) * exp(- T * m_rt3)
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+ m_a * exp(- T * m_rt1)
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+ exp(- m_t2 / T);
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*work = log10(std::max(Fcent, SmallNumber));
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}
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virtual doublereal F(doublereal pr, const doublereal* work) const {
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doublereal lpr,f1,lgf, cc, nn;
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lpr = log10(std::max(pr,SmallNumber));
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cc = -0.4 - 0.67 * (*work);
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nn = 0.75 - 1.27 * (*work);
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f1 = (lpr + cc)/ (nn - 0.14 * (lpr + cc));
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lgf = (*work) / (1.0 + f1 * f1);
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return pow(10.0, lgf);
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}
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virtual size_t workSize() {
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return 1;
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}
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protected:
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//! parameter a in the 4-parameter Troe falloff function. This is
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//! unitless.
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doublereal m_a;
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//! parameter 1/T_3 in the 4-parameter Troe falloff function. This has
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//! units of Kelvin-1.
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doublereal m_rt3;
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//! parameter 1/T_1 in the 4-parameter Troe falloff function. This has
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//! units of Kelvin-1.
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doublereal m_rt1;
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//! parameter T_2 in the 4-parameter Troe falloff function. This has
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//! units of Kelvin.
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doublereal m_t2;
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};
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//! The 3-parameter SRI falloff function for <I>F</I>
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/*!
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* The falloff function defines the value of \f$ F \f$ in the following
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* rate expression
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*
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* \f[ k = k_{\infty} \left( \frac{P_r}{1 + P_r} \right) F \f]
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* where
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* \f[ P_r = \frac{k_0 [M]}{k_{\infty}} \f]
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*
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* \f[ F = {\left( a \; exp(\frac{-b}{T}) + exp(\frac{-T}{c})\right)}^n \f]
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* where
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* \f[ n = \frac{1.0}{1.0 + {\log_{10} P_r}^2} \f]
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*
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* \f$ c \f$ s required to greater than or equal to zero. If it is zero,
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* then the corresponding term is set to zero.
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*
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* @ingroup falloffGroup
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*/
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class SRI3 : public Falloff
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{
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public:
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//! Constructor
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SRI3() : m_a(-1.0), m_b(-1.0), m_c(-1.0) {}
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//! Initialization of the object
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/*!
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* @param c Vector of three doubles: The doubles are the parameters,
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* a, b, and c of the SRI parameterization
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*/
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virtual void init(const vector_fp& c) {
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if (c[2] < 0.0) {
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throw CanteraError("SRI3::init()",
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"m_c parameter is less than zero: " + fp2str(c[2]));
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}
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m_a = c[0];
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m_b = c[1];
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m_c = c[2];
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}
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//! Update the temperature parameters in the representation
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/*!
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* The workspace has a length of one
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*
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* @param T Temperature (Kelvin)
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* @param work Vector of working space representing
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* the temperature dependent part of the
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* parameterization.
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*/
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virtual void updateTemp(doublereal T, doublereal* work) const {
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*work = m_a * exp(- m_b / T);
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if (m_c != 0.0) {
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*work += exp(- T/m_c);
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}
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}
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virtual doublereal F(doublereal pr, const doublereal* work) const {
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doublereal lpr = log10(std::max(pr,SmallNumber));
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doublereal xx = 1.0/(1.0 + lpr*lpr);
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return pow(*work , xx);
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}
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virtual size_t workSize() {
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return 1;
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}
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protected:
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//! parameter a in the 3-parameter SRI falloff function. This is
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//! unitless.
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doublereal m_a;
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//! parameter b in the 3-parameter SRI falloff function. This has units
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//! of Kelvin.
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doublereal m_b;
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//! parameter c in the 3-parameter SRI falloff function. This has units
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//! of Kelvin.
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doublereal m_c;
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};
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//! The 5-parameter SRI falloff function.
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/*!
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* The falloff function defines the value of \f$ F \f$ in the following
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* rate expression
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*
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* \f[ k = k_{\infty} \left( \frac{P_r}{1 + P_r} \right) F \f]
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* where
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* \f[ P_r = \frac{k_0 [M]}{k_{\infty}} \f]
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*
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* \f[ F = {\left( a \; exp(\frac{-b}{T}) + exp(\frac{-T}{c})\right)}^n
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* \; d \; exp(\frac{-e}{T}) \f]
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* where
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* \f[ n = \frac{1.0}{1.0 + {\log_{10} P_r}^2} \f]
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*
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* \f$ c \f$ s required to greater than or equal to zero. If it is zero, then
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* the corresponding term is set to zero.
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*
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* m_c is required to greater than or equal to zero. If it is zero, then the
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* corresponding term is set to zero.
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*
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* m_d is required to be greater than zero.
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*
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* @ingroup falloffGroup
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*/
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class SRI5 : public Falloff
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{
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public:
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//! Constructor
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SRI5() : m_a(-1.0), m_b(-1.0), m_c(-1.0), m_d(-1.0), m_e(-1.0) {}
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//! Initialization of the object
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/*!
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* @param c Vector of five doubles: The doubles are the parameters,
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* a, b, c, d, and e of the SRI parameterization
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*/
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virtual void init(const vector_fp& c) {
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if (c[2] < 0.0) {
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throw CanteraError("SRI5::init()",
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"m_c parameter is less than zero: " + fp2str(c[2]));
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}
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if (c[3] < 0.0) {
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throw CanteraError("SRI5::init()",
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"m_d parameter is less than zero: " + fp2str(c[3]));
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}
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m_a = c[0];
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m_b = c[1];
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m_c = c[2];
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m_d = c[3];
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m_e = c[4];
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}
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//! Update the temperature parameters in the representation
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/*!
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* The workspace has a length of two
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*
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* @param T Temperature (Kelvin)
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* @param work Vector of working space representing
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* the temperature dependent part of the
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* parameterization.
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*/
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virtual void updateTemp(doublereal T, doublereal* work) const {
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*work = m_a * exp(- m_b / T);
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if (m_c != 0.0) {
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*work += exp(- T/m_c);
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}
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work[1] = m_d * pow(T,m_e);
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}
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virtual doublereal F(doublereal pr, const doublereal* work) const {
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doublereal lpr = log10(std::max(pr,SmallNumber));
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doublereal xx = 1.0/(1.0 + lpr*lpr);
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return pow(*work, xx) * work[1];
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}
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virtual size_t workSize() {
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return 2;
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}
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protected:
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//! parameter a in the 5-parameter SRI falloff function. This is unitless.
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doublereal m_a;
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//! parameter b in the 5-parameter SRI falloff function. This has units of
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//! Kelvin.
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doublereal m_b;
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//! parameter c in the 5-parameter SRI falloff function. This has units of
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//! Kelvin.
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doublereal m_c;
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//! parameter d in the 5-parameter SRI falloff function. This is unitless.
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doublereal m_d;
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//! parameter d in the 5-parameter SRI falloff function. This is unitless.
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doublereal m_e;
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};
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Falloff* FalloffFactory::newFalloff(int type, const vector_fp& c)
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{
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Falloff* f;
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switch (type) {
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case SIMPLE_FALLOFF:
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f = new Falloff();
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break;
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case TROE3_FALLOFF:
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f = new Troe3();
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break;
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case TROE4_FALLOFF:
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f = new Troe4();
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break;
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case SRI3_FALLOFF:
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f = new SRI3();
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break;
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case SRI5_FALLOFF:
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f = new SRI5();
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break;
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default:
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return 0;
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}
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f->init(c);
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return f;
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}
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}
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